CVS log for ccp4/src/contact.f
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Increase dimension of spgnam string, see #4331

use HY36ENCODE_F to make stdout agree with residue numbers in PDB file

Set minimum acceptable value for Res no. to be -9999 (Bugzilla #2827

Changes to accommodate 2-char chain IDs and hybrid_36
I have allowed 7-char for residue numbers but this can be reverted when
there are further changes to encode residue strings for stdout

Add in XMLOUT, to produce file as requested by Paul E

Allow negative residue numbers, as in Kim's version.

Allow negative residue numbers as in Kim's version.

Bring patch branch up to date with trunk

Iteration limit wrongly hardwired to 125 (bug 1689)

Double MaxAtoms. Apparently Phil always has to update this.

Bring auto-branch up-to-date with trunk

Increase array dimension 2*MaxAtoms to 3*MaxAtoms (Bug 1689)

Change INTEGER*2 to INTEGER to allow > 32768 atoms (bug 1689).
Also add some more array bounds checking.

update licence banners

Extended the search for atoms in GETATOM
Problem is if no symmetry info given, then no search done.
NumSymm is number of non-identity symops, so need to add
at least one. I'm not sure even this is enough, but seems
to cure one case.

Changes from Nick Keep: new keyword NOLIST to suppress individual
contact listing, total number of contacts printed, and number
of atoms per 6x6x6 increased from 50 to 198

MDW: keyword SPAC P1 was broken - spurious Jdo left in code.
This has been there for ages. Also tidied code.

add new licence banners

changes from Clemens

Don't suppress contacts between same residue and chain if they are actually
symmetry-related (ie. symop is not the identity).

now handles chains with overlapping numbering.

CV - removing a SAVE and some pedantics ;)

CV - removing a SAVE and some pedantics ;)

Minor fix for MODE IRES.

Clemens Vonrhein: added some array bounds checks.

Fix from Kim for MODE AUTO in P1
Also, moved ANISOU test so all ANISOU lines ignored.

Fixed error messaging for bricks being overflowed - some useful information
about the nature of the failure wasn't being written.

Replaced reference to non-existant s/r dotransfrm with TRANSFRM in EXTERNAL
statement (broke under Alpha).

CCONTACT becomes CONTACT

Removed subroutines MATMUL4 and dotransform; replaced with calls to modlib
routines MATMUL4 and TRANSFRM respectively.

Changed to use RDATOMSELECT to parse atom selection with FROM/TO keywords.

Changes for METAL keyword.

declaration error

Set DistMetalLigands = 2.35 in line with other setting, and doc

Now gives an error message if parsing of `FROM' keyword fails.

New version from Kim, plus some changes from PJX:
1. Uses bigger bricks and more of them for searches;
2. Should now pick up H32 and R32 correctly;
3. New keyword BIGSEARCH enables search of larger volume in MODE AUTO;
4. S/rs VSUB and VADD replaced with modlib routines VDIF and VSUM
   respectively; call to MSYMLB replaced with MSYMLB2.

CRYST1 or SCALE cards not required in XYZIN unless MODE is AUTO or IMOL.

Fix for MODE ISUB (was broken).

Restored subroutine sorthits (accidently removed with SYMTR4 in previous
change).

Removed subroutine SYMTR4 (now in symlib.f)

Replaced Kim's MSYMLBN with official MSYMLB. Should make no difference.

Fix from Kim. Also, change to log output regarding suppression
of adjacent main chain contacts.

New version from Kim/Tadeusz

Don't be so lenient with incorrect keywords...

Yet more changes to RWBROOK.

new rwbrook stuff included.

files CLOSED.

Removed CHKKEY as already in the library.

Output changed slightly.

AGWL: increase MXRES

initialise NET(1,...) in setnet

Symmetry matrix was transposed -- translational part missed.

accept END keyword

tidying

Use SYMFR3 rather than its own routine.  Tidy source.

Correct error in trapping too many boxes, which should depend on the size
of the array NET but did not as implemented. A.G.W.L.
DL: tidy up error messages

version pulled straight from york

remove holleriths

change dimensions (LMB)

block data hint to linker

inconsistent common etc.

fix fix

improved fix

correct previous fix

portability

prior to proper attempt at version control

Roughly correposnds to first `official' release of MTZ version for un*x
and VMS around 14--15/5/92.

Initial revision